Molecule

ID:5445

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₁N₃O₂
Molecular Mass
347.41034
Exact Mass
347.16337693
Charge
0
InChI
InChI=1S/C21H21N3O2/c1-12-4-5-15(20(25)22-17-7-8-17)11-19(12)18-9-6-16(10-13(18)2)21-24-23-14(3)26-21/h4-6,9-11,17H,7-8H2,1-3H3,(H,22,25)
InChIKey
UBVTVSINEVHYSY-UHFFFAOYSA-N
Canonic Smiles
Cc1nnc(o1)c1ccc(c(c1)C)c1cc(ccc1C)C(=O)NC1CC1
Isomeric Smiles
Cc1oc(nn1)c1ccc(c(c1)C)c1cc(C(=O)NC2CC2)ccc1C
Calculated Properties
JChem
Acid pKa
15.396204
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.316469
LogD (pH = 7.4)
3.3164694
Log P
3.3164697
Molar Refractivity
112.9308
Polarizability
39.590652
Polar Surface Area
68.02
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.81
LOG S
-4.02
Solubility (Water)
3.33e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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